FMO DATABASE

FMODB ID: R8778

Calculation Name: 1NG2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NG2

Chain ID: A

ChEMBL ID:

UniProt ID: P14598

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1599729.312471
FMO2-HF: Nuclear repulsion	1529676.757742
FMO2-HF: Total energy	-70052.554729
FMO2-MP2: Total energy	-70258.152259

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:157:ILE)

Summations of interaction energy for fragment #1(A:157:ILE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.113	0.571	2.082	-1.977	-2.789	-0.003

Interaction energy analysis for fragmet #1(A:157:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	159	GLN	0	0.037	0.009	2.560	-1.009	1.568	2.083	-1.971	-2.689	-0.003
4	A	160	THR	0	0.001	0.004	4.306	0.244	0.351	-0.001	-0.006	-0.100	0.000
5	A	161	TYR	0	0.026	0.014	6.731	0.040	0.040	0.000	0.000	0.000	0.000
6	A	162	ARG	1	0.947	0.973	10.236	0.148	0.148	0.000	0.000	0.000	0.000
7	A	163	ALA	0	0.028	0.042	13.599	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	164	ILE	0	-0.047	-0.044	16.990	0.032	0.032	0.000	0.000	0.000	0.000
9	A	165	ALA	0	0.001	-0.004	19.798	0.017	0.017	0.000	0.000	0.000	0.000
10	A	166	ASP	-1	-0.809	-0.874	21.408	-0.114	-0.114	0.000	0.000	0.000	0.000
11	A	167	TYR	0	-0.099	-0.069	21.531	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	168	GLU	-1	-0.893	-0.945	23.533	-0.114	-0.114	0.000	0.000	0.000	0.000
13	A	169	LYS	1	0.902	0.956	24.502	0.128	0.128	0.000	0.000	0.000	0.000
14	A	170	THR	0	-0.058	-0.035	25.893	0.017	0.017	0.000	0.000	0.000	0.000
15	A	171	SER	0	0.037	0.016	26.741	0.016	0.016	0.000	0.000	0.000	0.000
16	A	172	GLY	0	-0.052	-0.032	26.365	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	173	SER	0	-0.047	-0.023	23.864	0.003	0.003	0.000	0.000	0.000	0.000
18	A	174	GLU	-1	-0.748	-0.845	21.599	-0.225	-0.225	0.000	0.000	0.000	0.000
19	A	175	MET	0	-0.048	-0.015	14.994	0.017	0.017	0.000	0.000	0.000	0.000
20	A	176	ALA	0	-0.018	-0.007	20.758	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	177	LEU	0	-0.048	-0.034	16.880	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	178	SER	0	0.049	0.037	19.912	0.018	0.018	0.000	0.000	0.000	0.000
23	A	179	THR	0	-0.028	-0.049	19.609	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	180	GLY	0	-0.100	-0.058	17.868	0.019	0.019	0.000	0.000	0.000	0.000
25	A	181	ASP	-1	-0.822	-0.903	16.044	-0.115	-0.115	0.000	0.000	0.000	0.000
26	A	182	VAL	0	-0.068	-0.045	9.966	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	183	VAL	0	0.017	-0.003	11.058	0.020	0.020	0.000	0.000	0.000	0.000
28	A	184	GLU	-1	-0.859	-0.911	6.301	-0.399	-0.399	0.000	0.000	0.000	0.000
29	A	185	VAL	0	-0.020	-0.027	7.334	0.122	0.122	0.000	0.000	0.000	0.000
30	A	186	VAL	0	-0.044	-0.020	7.808	-0.475	-0.475	0.000	0.000	0.000	0.000
31	A	187	GLU	-1	-0.949	-0.978	10.086	-0.757	-0.757	0.000	0.000	0.000	0.000
32	A	188	LYS	1	0.828	0.924	9.111	1.097	1.097	0.000	0.000	0.000	0.000
33	A	189	SER	0	0.088	0.043	13.512	0.023	0.023	0.000	0.000	0.000	0.000
34	A	190	GLU	-1	-0.948	-0.976	17.251	-0.327	-0.327	0.000	0.000	0.000	0.000
35	A	191	SER	0	-0.010	-0.015	19.867	0.037	0.037	0.000	0.000	0.000	0.000
36	A	192	GLY	0	-0.029	-0.016	19.350	0.029	0.029	0.000	0.000	0.000	0.000
37	A	193	TRP	0	-0.028	0.009	19.352	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	194	TRP	0	0.015	-0.012	11.952	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	195	PHE	0	0.030	0.036	13.656	0.051	0.051	0.000	0.000	0.000	0.000
40	A	196	CYS	0	-0.030	-0.029	11.991	-0.178	-0.178	0.000	0.000	0.000	0.000
41	A	197	GLN	0	0.004	0.002	8.164	0.096	0.096	0.000	0.000	0.000	0.000
42	A	198	MET	0	0.009	0.016	11.349	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	199	LYS	1	0.798	0.880	5.677	0.098	0.098	0.000	0.000	0.000	0.000
44	A	200	ALA	0	0.002	-0.001	10.758	0.026	0.026	0.000	0.000	0.000	0.000
45	A	201	LYS	1	0.977	0.993	12.665	0.070	0.070	0.000	0.000	0.000	0.000
46	A	202	ARG	1	0.965	0.972	9.379	-0.337	-0.337	0.000	0.000	0.000	0.000
47	A	203	GLY	0	0.032	0.005	16.540	0.008	0.008	0.000	0.000	0.000	0.000
48	A	204	TRP	0	-0.008	0.002	19.389	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	205	ILE	0	0.026	0.014	22.408	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	206	PRO	0	0.015	0.004	25.318	0.006	0.006	0.000	0.000	0.000	0.000
51	A	207	ALA	0	0.093	0.046	28.468	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	208	SER	0	-0.015	-0.025	29.307	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	209	PHE	0	-0.051	-0.043	30.076	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	210	LEU	0	-0.016	0.014	25.620	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	211	GLU	-1	-0.799	-0.880	29.904	0.010	0.010	0.000	0.000	0.000	0.000
56	A	212	PRO	0	0.061	0.052	29.414	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	213	LEU	0	0.023	-0.008	26.548	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	214	ASP	-1	-0.864	-0.923	30.732	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	215	SER	0	-0.038	-0.040	33.077	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	216	PRO	0	-0.059	-0.027	34.291	0.002	0.002	0.000	0.000	0.000	0.000
61	A	217	ASP	-1	-0.856	-0.921	35.852	0.023	0.023	0.000	0.000	0.000	0.000
62	A	218	GLU	-1	-0.857	-0.912	30.786	0.052	0.052	0.000	0.000	0.000	0.000
63	A	219	THR	0	-0.026	-0.020	30.541	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	220	GLU	-1	-0.978	-0.999	27.318	0.076	0.076	0.000	0.000	0.000	0.000
65	A	221	ASP	-1	-0.862	-0.916	31.885	0.066	0.066	0.000	0.000	0.000	0.000
66	A	222	PRO	0	-0.045	-0.011	34.188	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	223	GLU	-1	-0.876	-0.955	36.425	0.037	0.037	0.000	0.000	0.000	0.000
68	A	224	PRO	0	-0.067	-0.034	40.060	0.004	0.004	0.000	0.000	0.000	0.000
69	A	225	ASN	0	-0.001	-0.007	42.688	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	226	TYR	0	0.006	-0.014	44.437	0.001	0.001	0.000	0.000	0.000	0.000
71	A	227	ALA	0	0.072	0.052	47.570	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	228	GLY	0	-0.012	0.014	45.651	0.000	0.000	0.000	0.000	0.000	0.000
73	A	229	GLU	-1	-0.810	-0.890	40.275	0.078	0.078	0.000	0.000	0.000	0.000
74	A	230	PRO	0	0.028	0.025	44.392	0.000	0.000	0.000	0.000	0.000	0.000
75	A	231	TYR	0	-0.016	-0.034	37.003	0.005	0.005	0.000	0.000	0.000	0.000
76	A	232	VAL	0	0.009	0.009	42.198	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	233	ALA	0	0.015	0.020	41.596	0.005	0.005	0.000	0.000	0.000	0.000
78	A	234	ILE	0	-0.011	-0.014	36.007	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	235	LYS	1	0.928	0.966	36.213	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	236	ALA	0	-0.007	0.013	40.402	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	237	TYR	0	-0.104	-0.085	40.675	0.005	0.005	0.000	0.000	0.000	0.000
82	A	238	THR	0	0.017	0.006	43.126	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	239	ALA	0	-0.025	-0.009	44.584	0.001	0.001	0.000	0.000	0.000	0.000
84	A	240	VAL	0	-0.013	-0.014	42.919	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	241	GLU	-1	-0.852	-0.887	42.866	0.036	0.036	0.000	0.000	0.000	0.000
86	A	242	GLY	0	-0.002	-0.012	46.932	0.001	0.001	0.000	0.000	0.000	0.000
87	A	243	ASP	-1	-0.851	-0.900	44.796	0.039	0.039	0.000	0.000	0.000	0.000
88	A	244	GLU	-1	-0.768	-0.853	42.780	0.052	0.052	0.000	0.000	0.000	0.000
89	A	245	VAL	0	0.002	0.007	45.193	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	246	SER	0	-0.012	-0.008	45.510	0.003	0.003	0.000	0.000	0.000	0.000
91	A	247	LEU	0	-0.022	-0.002	44.146	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	248	LEU	0	0.003	-0.009	45.867	0.002	0.002	0.000	0.000	0.000	0.000
93	A	249	GLU	-1	-0.938	-0.983	42.430	0.080	0.080	0.000	0.000	0.000	0.000
94	A	250	GLY	0	-0.019	-0.009	45.042	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	251	GLU	-1	-0.876	-0.933	46.909	0.049	0.049	0.000	0.000	0.000	0.000
96	A	252	ALA	0	-0.009	-0.010	46.391	0.003	0.003	0.000	0.000	0.000	0.000
97	A	253	VAL	0	-0.008	-0.004	44.421	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	254	GLU	-1	-0.802	-0.867	46.070	0.050	0.050	0.000	0.000	0.000	0.000
99	A	255	VAL	0	-0.041	-0.021	39.848	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	256	ILE	0	-0.012	-0.018	43.327	0.000	0.000	0.000	0.000	0.000	0.000
101	A	257	HIS	0	0.036	0.026	39.207	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	258	LYS	1	0.832	0.900	36.002	-0.080	-0.080	0.000	0.000	0.000	0.000
103	A	259	LEU	0	-0.023	0.007	35.413	0.003	0.003	0.000	0.000	0.000	0.000
104	A	260	LEU	0	0.064	0.015	29.631	0.007	0.007	0.000	0.000	0.000	0.000
105	A	261	ASP	-1	-0.897	-0.942	30.938	0.063	0.063	0.000	0.000	0.000	0.000
106	A	262	GLY	0	-0.032	-0.020	33.036	0.001	0.001	0.000	0.000	0.000	0.000
107	A	263	TRP	0	-0.065	-0.027	33.884	0.000	0.000	0.000	0.000	0.000	0.000
108	A	264	TRP	0	0.016	0.013	34.029	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	265	VAL	0	-0.018	0.004	39.360	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	266	ILE	0	-0.007	-0.008	42.576	0.002	0.002	0.000	0.000	0.000	0.000
111	A	267	ARG	1	0.773	0.837	45.091	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	268	LYS	1	0.866	0.921	48.794	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	269	ASP	-1	-0.845	-0.903	50.807	0.040	0.040	0.000	0.000	0.000	0.000
114	A	270	ASP	-1	-0.903	-0.944	54.087	0.034	0.034	0.000	0.000	0.000	0.000
115	A	271	VAL	0	-0.081	-0.047	52.089	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	272	THR	0	-0.012	-0.030	47.783	0.001	0.001	0.000	0.000	0.000	0.000
117	A	273	GLY	0	0.000	-0.005	46.798	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	274	TYR	0	-0.057	-0.033	40.826	0.002	0.002	0.000	0.000	0.000	0.000
119	A	275	PHE	0	0.022	0.005	40.360	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	276	PRO	0	-0.010	0.005	36.276	0.002	0.002	0.000	0.000	0.000	0.000
121	A	277	SER	0	0.033	0.017	33.439	0.002	0.002	0.000	0.000	0.000	0.000
122	A	278	MET	0	-0.028	-0.022	30.387	0.002	0.002	0.000	0.000	0.000	0.000
123	A	279	TYR	0	-0.022	-0.014	34.095	0.006	0.006	0.000	0.000	0.000	0.000
124	A	280	LEU	0	0.033	0.036	37.054	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	281	GLN	0	-0.012	-0.022	36.369	0.004	0.004	0.000	0.000	0.000	0.000
126	A	282	LYS	1	0.869	0.939	37.384	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	283	SER	0	0.007	-0.010	40.352	0.002	0.002	0.000	0.000	0.000	0.000
128	A	284	GLY	0	0.018	0.008	43.116	0.001	0.001	0.000	0.000	0.000	0.000
129	A	285	GLN	0	-0.050	-0.009	38.370	0.007	0.007	0.000	0.000	0.000	0.000
130	A	286	ASP	-1	-0.818	-0.907	37.012	0.110	0.110	0.000	0.000	0.000	0.000
131	A	287	VAL	0	0.106	0.052	37.277	0.006	0.006	0.000	0.000	0.000	0.000
132	A	288	SER	0	0.049	0.041	36.451	0.007	0.007	0.000	0.000	0.000	0.000
133	A	289	GLN	0	-0.089	-0.059	32.358	0.017	0.017	0.000	0.000	0.000	0.000
134	A	290	ALA	0	0.008	-0.001	32.582	0.008	0.008	0.000	0.000	0.000	0.000
135	A	291	GLN	0	0.004	-0.008	33.247	0.008	0.008	0.000	0.000	0.000	0.000
136	A	292	ARG	1	0.860	0.936	30.138	-0.137	-0.137	0.000	0.000	0.000	0.000
137	A	293	GLN	0	-0.072	-0.035	28.568	0.013	0.013	0.000	0.000	0.000	0.000
138	A	294	ILE	0	-0.033	0.007	28.745	0.005	0.005	0.000	0.000	0.000	0.000
139	A	295	LYS	1	0.936	0.957	23.956	-0.221	-0.221	0.000	0.000	0.000	0.000
140	A	296	ARG	1	0.907	0.964	22.947	-0.172	-0.172	0.000	0.000	0.000	0.000
141	A	297	GLY	0	0.016	0.010	29.184	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	298	ALA	0	0.014	0.008	31.398	0.005	0.005	0.000	0.000	0.000	0.000
143	A	299	PRO	0	0.005	0.009	30.876	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	300	PRO	0	0.060	0.042	31.837	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	301	ARG	1	0.880	0.945	34.421	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	302	ARG	1	0.915	0.948	33.581	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	303	SER	0	-0.078	-0.071	37.306	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	304	SER	0	-0.043	-0.025	37.577	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	305	ILE	0	-0.035	-0.011	35.070	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	306	ARG	1	0.941	0.970	39.068	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	307	ASN	0	-0.011	-0.022	40.581	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	308	ALA	0	0.003	0.018	37.166	0.000	0.000	0.000	0.000	0.000	0.000
153	A	309	HIS	0	-0.001	-0.008	35.903	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	310	SER	0	-0.043	-0.043	35.193	0.000	0.000	0.000	0.000	0.000	0.000
155	A	311	ILE	0	-0.006	-0.008	31.952	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	312	HIS	1	0.754	0.884	33.537	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	313	GLN	0	0.042	0.016	38.377	0.001	0.001	0.000	0.000	0.000	0.000
158	A	314	ARG	1	0.909	0.968	38.067	0.002	0.002	0.000	0.000	0.000	0.000
159	A	315	SER	0	0.049	0.018	40.775	0.000	0.000	0.000	0.000	0.000	0.000
160	A	316	ARG	1	0.907	0.969	35.950	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	317	LYS	1	0.855	0.906	40.108	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	318	ARG	1	0.868	0.913	37.028	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	319	LEU	0	0.003	0.019	42.858	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	320	SER	0	0.048	0.022	45.661	0.002	0.002	0.000	0.000	0.000	0.000
165	A	321	GLN	0	0.125	0.045	45.016	0.000	0.000	0.000	0.000	0.000	0.000
166	A	322	ASP	-1	-0.769	-0.838	49.031	0.026	0.026	0.000	0.000	0.000	0.000
167	A	323	ALA	0	-0.022	-0.009	49.551	0.000	0.000	0.000	0.000	0.000	0.000
168	A	324	TYR	0	0.001	-0.029	42.171	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	325	ARG	1	0.905	0.944	49.057	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	326	ARG	1	0.815	0.886	52.182	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	327	ASN	0	0.026	0.017	48.859	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	328	SER	0	0.026	0.012	50.130	0.001	0.001	0.000	0.000	0.000	0.000
173	A	329	VAL	0	-0.020	-0.013	51.645	0.000	0.000	0.000	0.000	0.000	0.000
174	A	330	ARG	1	0.844	0.923	54.607	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	331	PHE	0	-0.066	-0.032	51.368	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	332	LEU	0	0.040	0.039	51.241	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:157:ILE)